ChemSpider 2D Image | Benzonitrile, 4-[3-(3,4-methylenedioxyphenyl)-3-oxo-1-propenyl]- | C17H11NO3

Benzonitrile, 4-[3-(3,4-methylenedioxyphenyl)-3-oxo-1-propenyl]-

  • Molecular FormulaC17H11NO3
  • Average mass277.274 Da
  • Monoisotopic mass277.073883 Da
  • ChemSpider ID4526942

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[(1E)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propen-1-yl]benzonitril [German] [ACD/IUPAC Name]
4-[(1E)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propen-1-yl]benzonitrile [ACD/IUPAC Name]
4-[(1E)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propén-1-yl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(1E)-3-(1,3-benzodioxol-5-yl)-3-oxo-1-propen-1-yl]- [ACD/Index Name]
Benzonitrile, 4-[3-(3,4-methylenedioxyphenyl)-3-oxo-1-propenyl]-
4-[(1E)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propenyl]benzonitrile

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04565498 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 504.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 218.9±20.3 °C
Index of Refraction: 1.649
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.50
ACD/KOC (pH 5.5): 889.14
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.50
ACD/KOC (pH 7.4): 889.14
Polar Surface Area: 59 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 208.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.65
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80642 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -9.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1932
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5567
   Biowin6 (MITI Non-Linear Model):   0.3471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1348
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  4.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2081 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.8681 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.274 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.066 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  663.4
      Log Koc:  2.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.975 (BCF = 9.443)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+008  hours   (1.562E+007 days)
    Half-Life from Model Lake : 4.091E+009  hours   (1.704E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.93e-005       5.24         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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